Description

Compares sets of chemical compounds given as SD/SDF/MOL- or KCF-files
and returns pairwise similarities as a matrix (gram matrix).
It uses the compiled-in c++ library "chemcpp" to emulate the five chemcpp tools
"sd2gram", "sd2gram3Dspectrum", "sd2gramSubtree", "sd2gram3Dpharma" and
"sd2gramSpectrum". The tools are made accessible as R functions.